3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C19H22F3NO2 — CID 166288064

IUPAC3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(CN3CCC(c4cccc(C(F)(F)F)c4)CC3)(C1)C2
InChIInChI=1S/C19H22F3NO2/c20-19(21,22)15-3-1-2-14(8-15)13-4-6-23(7-5-13)12-17-9-18(10-17,11-17)16(24)25/h1-3,8,13H,4-7,9-12H2,(H,24,25)
InChIKeyXSRPCMHDHFOXBU-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.14
Rot. Bonds4

About 3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 166288064) has the molecular formula C19H22F3NO2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID166288064
Molecular FormulaC19H22F3NO2
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(CN3CCC(c4cccc(C(F)(F)F)c4)CC3)(C1)C2
InChIInChI=1S/C19H22F3NO2/c20-19(21,22)15-3-1-2-14(8-15)13-4-6-23(7-5-13)12-17-9-18(10-17,11-17)16(24)25/h1-3,8,13H,4-7,9-12H2,(H,24,25)
InChIKeyXSRPCMHDHFOXBU-UHFFFAOYSA-N
XLogP4.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 166288064) is 3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(CN3CCC(c4cccc(C(F)(F)F)c4)CC3)(C1)C2.
What is the InChIKey of 3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is XSRPCMHDHFOXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2/c20-19(21,22)15-3-1-2-14(8-15)13-4-6-23(7-5-13)12-17-9-18(10-17,11-17)16(24)25/h1-3,8,13H,4-7,9-12H2,(H,24,25).
What are the key properties of 3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 166288064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).